10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine

C51H44BNO2 — CID 160797935

IUPAC10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3
InChIInChI=1S/C51H44BNO2/c1-49(2,3)35-25-27-40-44(29-35)54-46-31-37(32-47-48(46)52(40)41-28-26-36(50(4,5)6)30-45(41)55-47)53-42-23-15-13-21-38(42)51(33-17-9-7-10-18-33,34-19-11-8-12-20-34)39-22-14-16-24-43(39)53/h7-32H,1-6H3
InChIKeyYRNWAXZRPUATQA-UHFFFAOYSA-N
MW713.73 g/mol
LogP11.18
Rot. Bonds3

About 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine

10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine (PubChem CID 160797935) has the molecular formula C51H44BNO2 and a molecular weight of 713.73 g/mol. Its IUPAC name is 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine.

Molecular Properties

Compound Name10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine
PubChem CID160797935
Molecular FormulaC51H44BNO2
Molecular Weight713.73 g/mol
Exact Mass713.35
IUPAC Name10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine
SMILESCC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3
InChIInChI=1S/C51H44BNO2/c1-49(2,3)35-25-27-40-44(29-35)54-46-31-37(32-47-48(46)52(40)41-28-26-36(50(4,5)6)30-45(41)55-47)53-42-23-15-13-21-38(42)51(33-17-9-7-10-18-33,34-19-11-8-12-20-34)39-22-14-16-24-43(39)53/h7-32H,1-6H3
InChIKeyYRNWAXZRPUATQA-UHFFFAOYSA-N
XLogP11.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.73
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine with MolForge

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Related Compounds

10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)spiro[acridine-9,9'-fluorene]
CID 158671806
10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenothiazine
CID 160797933
9,9-bis(2,4,6-trimethylphenyl)-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]acridine;2,7-dimethyl-9,9-diphenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]acridine;10-[3-(9,9-diphenylacridin-10-yl)-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]-9,9-diphenylacridine;9,9-diphenyl-10-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]acridine
CID 158446999
10-[5,10-bis[2,4,6-tri(propan-2-yl)phenyl]boranthren-2-yl]-9,9-diphenylacridine
CID 140835399
10-[10-(2,6-diphenylphenyl)-3-spiro[acridine-9,9'-fluorene]-10-ylbenzo[b][1,4]benzoxaborinin-7-yl]spiro[acridine-9,9'-fluorene]
CID 140728571
5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 163484583
9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
CID 171745488
9-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-3,6-ditert-butylcarbazole
CID 167634808
9-(5-tert-butyl-2-methoxyphenyl)-9,10-diphenylacridine
CID 68542724
10-[4-(9,9-diphenylacridin-10-yl)phenyl]-9,9-diphenylacridine
CID 59399598
14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 172518582
9,9-diphenyl-10-[2-(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yloxy)phenyl]acridine
CID 169059192

Frequently Asked Questions

What is the IUPAC name of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine?
The IUPAC name of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine (CID 160797935) is 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine.
What is the SMILES notation for 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine?
The canonical SMILES for 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine is CC(C)(C)c1ccc2c(c1)Oc1cc(N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4ccccc43)cc3c1B2c1ccc(C(C)(C)C)cc1O3.
What is the InChIKey of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine?
The InChIKey is YRNWAXZRPUATQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44BNO2/c1-49(2,3)35-25-27-40-44(29-35)54-46-31-37(32-47-48(46)52(40)41-28-26-36(50(4,5)6)30-45(41)55-47)53-42-23-15-13-21-38(42)51(33-17-9-7-10-18-33,34-19-11-8-12-20-34)39-22-14-16-24-43(39)53/h7-32H,1-6H3.
What are the key properties of 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine?
10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine has a molecular weight of 713.73 g/mol, XLogP of 11.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine is sourced from PubChem (CID 160797935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).